Select a section from the left sidebar
Incrustasterol A
- Family: Animalia - Dysideidae
- Kingdom: Animalia
-
Class: Steroid
- Subclass: Polyoxygenated Steroid
| Canonical Smiles | CC(CCCC(C1CCC2[C@]1(C)CC(=O)C1=C2[C@H](O)[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C |
|---|---|
| InChI | InChI=1S/C27H44O5/c1-15(2)7-6-8-16(3)18-9-10-19-21-22(20(29)14-25(18,19)4)26(5)12-11-17(28)13-27(26,32)24(31)23(21)30/h15-19,23-24,28,30-32H,6-14H2,1-5H3/t16?,17-,18?,19?,23-,24+,25+,26+,27-/m0/s1 |
| InChIKey | SFIBNALHKRCVQL-YSCSVIRKSA-N |
| Formula | C27H44O5 |
| HBA | 5 |
| HBD | 4 |
| MW | 448.64 |
| Rotatable Bonds | 5 |
| TPSA | 97.99 |
| LogP | 3.77 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 448.32 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dysidea incrustans | Dysideidae | Animalia | 190526 |
Showing of synonyms
Incrustasterol A
- Casapullo A, Minale L, et al. (1995). New cytotoxic polyoxygenated steroids from the sponge Dysidea incrustans. Tetrahedron Letters,1995,36(15),2669-2672. [View]
Pubchem:
10026695
No compound-protein relationship available.
SMILES: C1CCC(C12)CC(=O)C3=C2CCC4C3CCCC4
Level: 0
Mol. Weight: 448.64 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.7
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.19
- Plasma Protein Binding
- 89.44
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.7
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.28
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.06
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.35
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -53.97
- Rat (Acute)
- 2.99
- Rat (Chronic Oral)
- 2.66
- Fathead Minnow
- 3.73
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 484.14
- Hydration Free Energy
- -3.72
- Log(D) at pH=7.4
- 3.92
- Log(P)
- 4.5
- Log S
- -3.81
- Log(Vapor Pressure)
- -10.66
- Melting Point
- 168.79
- pKa Acid
- 7.53
- pKa Basic
- 7.14
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.9197 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.9197 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8013 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8013 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7784 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7784 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 3 | 0.7610 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 3 | 0.7610 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7444 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7444 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7076 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7076 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7070 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7070 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7032 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7032 |